(3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C27H25ClN2O5 — CID 2048510

About (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2048510) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 2048510
• Molecular Formula: C27H25ClN2O5
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.15
• IUPAC Name: (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H25ClN2O5/c1-3-33-22-14-18(12-13-21(22)34-16-17-8-5-4-6-9-17)24-23-25(35-29(24)2)27(32)30(26(23)31)20-11-7-10-19(28)15-20/h4-15,23-25H,3,16H2,1-2H3/t23-,24-,25+/m1/s1
• InChIKey: PUMHPEUOOVEBSZ-SDHSZQHLSA-N
• XLogP: 4.79
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2048510) is (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCOc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1.

What is the InChIKey of (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is PUMHPEUOOVEBSZ-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-3-33-22-14-18(12-13-21(22)34-16-17-8-5-4-6-9-17)24-23-25(35-29(24)2)27(32)30(26(23)31)20-11-7-10-19(28)15-20/h4-15,23-25H,3,16H2,1-2H3/t23-,24-,25+/m1/s1.

What are the key properties of (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 492.96 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-(3-chlorophenyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2048510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).